N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide

C26H27N3OS — CID 4945664

IUPACN-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C26H27N3OS/c1-20-9-8-14-23(19-20)25(30)27-26(31)29-17-15-28(16-18-29)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,19,24H,15-18H2,1H3,(H,27,30,31)
InChIKeyOBJPVTRZWCDVBL-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.42
Rot. Bonds4

About N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide

N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide (PubChem CID 4945664) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide
PubChem CID4945664
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC NameN-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C26H27N3OS/c1-20-9-8-14-23(19-20)25(30)27-26(31)29-17-15-28(16-18-29)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,19,24H,15-18H2,1H3,(H,27,30,31)
InChIKeyOBJPVTRZWCDVBL-UHFFFAOYSA-N
XLogP4.42
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide
CID 4945699
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide
CID 17355835
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide
CID 4945739
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 15645947
2-(4-benzhydrylpiperazin-1-yl)-N-(3-methylphenyl)-2-oxoacetamide
CID 44901949
N-(2,3-dihydroindole-1-carbothioyl)-3-methylbenzamide
CID 905190
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6234997
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 4948233

Frequently Asked Questions

What is the IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide?
The IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide (CID 4945664) is N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide.
What is the SMILES notation for N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide?
The canonical SMILES for N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide is Cc1cccc(C(=O)NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide?
The InChIKey is OBJPVTRZWCDVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-20-9-8-14-23(19-20)25(30)27-26(31)29-17-15-28(16-18-29)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,19,24H,15-18H2,1H3,(H,27,30,31).
What are the key properties of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide?
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide has a molecular weight of 429.59 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide is sourced from PubChem (CID 4945664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).